N-(2,1,3-benzoxadiazol-5-ylmethyl)-2-{4-[2-(2-methoxyphenyl)acetamido]-1H-pyrazol-1-yl}acetamide

• ChemBase ID: 481667
• Molecular Formular: C21H20N6O4
• Molecular Mass: 420.4213
• Monoisotopic Mass: 420.15460315
• SMILES: n1(ncc(c1)NC(=O)Cc1c(OC)cccc1)CC(=O)NCc1cc2c(non2)cc1
• Canonical SMILES: COc1ccccc1CC(=O)Nc1cnn(c1)CC(=O)NCc1ccc2c(c1)non2
• InChI: InChI=1S/C21H20N6O4/c1-30-19-5-3-2-4-15(19)9-20(28)24-16-11-23-27(12-16)13-21(29)22-10-14-6-7-17-18(8-14)26-31-25-17/h2-8,11-12H,9-10,13H2,1H3,(H,22,29)(H,24,28)
• InChIKey: NEFPZUUYCQLZSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,1,3-benzoxadiazol-5-ylmethyl)-2-{4-[2-(2-methoxyphenyl)acetamido]-1H-pyrazol-1-yl}acetamide
• IUPAC Traditional name: N-(2,1,3-benzoxadiazol-5-ylmethyl)-2-{4-[2-(2-methoxyphenyl)acetamido]pyrazol-1-yl}acetamide
• Synonyms: N-(1-{2-[(2,1,3-benzoxadiazol-5-ylmethyl)amino]-2-oxoethyl}-1H-pyrazol-4-yl)-2-(2-methoxyphenyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.702818
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.28468
• LogD (pH = 7.4): 1.2846766
• Log P: 1.2846974
• Molar Refractivity: 124.5024 cm^3
• Polarizability: 43.12291 Å^3
• Polar Surface Area: 124.17 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 2
• Log P: 1.74
• LOG S: -4.28
• Polar Surface Area: 124.17 Å^2
• Rotatable Bonds: 7